3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine

C50H32N18 — CID 176881463

IUPAC3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine
SMILESc1ccc(N(c2cnccn2)c2cc(N(c3cnccn3)c3cnccn3)c3ccc4c(N(c5cnccn5)c5cnccn5)cc(N(c5cnccn5)c5cnccn5)c5ccc2c3c54)cc1
InChIInChI=1S/C50H32N18/c1-2-4-33(5-3-1)65(42-26-51-10-17-58-42)38-24-39(66(43-27-52-11-18-59-43)44-28-53-12-19-60-44)35-8-9-37-41(68(47-31-56-15-22-63-47)48-32-57-16-23-64-48)25-40(36-7-6-34(38)49(35)50(36)37)67(45-29-54-13-20-61-45)46-30-55-14-21-62-46/h1-32H
InChIKeyOKKYGVMJCOITDG-UHFFFAOYSA-N
MW884.93 g/mol
LogP9.99
Rot. Bonds12

About 3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine

3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine (PubChem CID 176881463) has the molecular formula C50H32N18 and a molecular weight of 884.93 g/mol. Its IUPAC name is 3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine.

Molecular Properties

Compound Name3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine
PubChem CID176881463
Molecular FormulaC50H32N18
Molecular Weight884.93 g/mol
Exact Mass884.31
IUPAC Name3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine
SMILESc1ccc(N(c2cnccn2)c2cc(N(c3cnccn3)c3cnccn3)c3ccc4c(N(c5cnccn5)c5cnccn5)cc(N(c5cnccn5)c5cnccn5)c5ccc2c3c54)cc1
InChIInChI=1S/C50H32N18/c1-2-4-33(5-3-1)65(42-26-51-10-17-58-42)38-24-39(66(43-27-52-11-18-59-43)44-28-53-12-19-60-44)35-8-9-37-41(68(47-31-56-15-22-63-47)48-32-57-16-23-64-48)25-40(36-7-6-34(38)49(35)50(36)37)67(45-29-54-13-20-61-45)46-30-55-14-21-62-46/h1-32H
InChIKeyOKKYGVMJCOITDG-UHFFFAOYSA-N
XLogP9.99
TPSA193.42 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.93
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine?
The IUPAC name of 3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine (CID 176881463) is 3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine.
What is the SMILES notation for 3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine?
The canonical SMILES for 3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine is c1ccc(N(c2cnccn2)c2cc(N(c3cnccn3)c3cnccn3)c3ccc4c(N(c5cnccn5)c5cnccn5)cc(N(c5cnccn5)c5cnccn5)c5ccc2c3c54)cc1.
What is the InChIKey of 3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine?
The InChIKey is OKKYGVMJCOITDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N18/c1-2-4-33(5-3-1)65(42-26-51-10-17-58-42)38-24-39(66(43-27-52-11-18-59-43)44-28-53-12-19-60-44)35-8-9-37-41(68(47-31-56-15-22-63-47)48-32-57-16-23-64-48)25-40(36-7-6-34(38)49(35)50(36)37)67(45-29-54-13-20-61-45)46-30-55-14-21-62-46/h1-32H.
What are the key properties of 3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine?
3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine has a molecular weight of 884.93 g/mol, XLogP of 9.99, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176881463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).